ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C16H20F3NO2 — CID 764675

IUPACethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3NO2/c1-2-22-15(21)13-7-9-20(10-8-13)11-12-3-5-14(6-4-12)16(17,18)19/h3-6,13H,2,7-11H2,1H3
InChIKeyAZNPIQSTLPNVIB-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.48
Rot. Bonds4

About ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 764675) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID764675
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Nameethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3NO2/c1-2-22-15(21)13-7-9-20(10-8-13)11-12-3-5-14(6-4-12)16(17,18)19/h3-6,13H,2,7-11H2,1H3
InChIKeyAZNPIQSTLPNVIB-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-(3-phenyl-2-propen-1-yl)-4-piperidinecarboxylate
CID 782814
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride
CID 2723880
Ethyl 1-(4-biphenylylmethyl)-4-piperidinecarboxylate
CID 765234
Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate
CID 419705
Ethyl 1-(3,4-difluorobenzyl)-4-piperidinecarboxylate
CID 764426
Methyl 1-(4-methylbenzyl)-4-piperidinecarboxylate
CID 1475086
Ethyl 1-(2,4-difluorobenzyl)-4-piperidinecarboxylate
CID 2056099
Ethyl 1-(2-fluorobenzyl)piperidine-3-carboxylate
CID 2838130
Ethyl 1-(2-methylbenzyl)-4-piperidinecarboxylate
CID 764682
Ethyl 1-(4-Fluoro-benzyl)-piperidine-4-carboxylate
CID 764943
Methyl 1-benzylpiperidine-4-carboxylate
CID 11436222

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 764675) is ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is AZNPIQSTLPNVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-2-22-15(21)13-7-9-20(10-8-13)11-12-3-5-14(6-4-12)16(17,18)19/h3-6,13H,2,7-11H2,1H3.
What are the key properties of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 315.33 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 764675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).